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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

Determining Aircraft Moments of Inertia from Flight Test Data

Flight test maneuvers and dynamic modeling techniques were developed for determining aircraft moments of inertia from flight test data. Full nonlinear rigid-body rotational equations of motion were used in the analysis, with aerodynamic moment dependencies modeled by linear expansions in the aircraft states and controls. Aerodynamic parameters were estimated simultaneously with inertia parameters using equation-error modeling applied to flight test data from maneuvers designed specifically for this problem. The approach was demonstrated using a nonlinear F 16 simulation, then applied to a remotely-piloted subscale aircraft flight test. Errors in the aircraft moment of inertia parameters determined from simulated F-16 flight test data were less than 6 percent compared to the true values in the simulation. Flight test results for the subscale aircraft were within 6 percent of ground-test values obtained using the same aircraft.

Parameter estimation↗
NASA NTRSDate not supplied

Application of Digital Image Correlation in Wind Tunnel

Digital image correlation (DIC) is a non-contact measurement technique that has been used in various applications in multiple industries, from microscopic specimens all the way to large scale structures. This project involved using DIC to capture wing deflection under simulated wind loading at various angles of attack (AoA). A subscale model of a fixed-wing aircraft, shown in Figure 1, was used in the 14-footby 22-footsubsonicwind tunnel at the NASA Langley Research Center. The setup used two pairs of cameras mounted on the ceiling of the tunnel to view the starboard and port side wings. Aluminum framing was used to rigidly mount the cameras to beams in the ceiling. Camera setup challenges due to the confined space included obtaining even lighting and working around infrared (IR) cameras that were used to capture the flow over the wing. Remote connection was used to access data acquisition computers from computers in the control room. Eight measurement locations on each wing were made of 1-inch-diametercircular silver dry transfer decals that did not alter the air flow across the wing. These circles were speckled with a black ink pen and were used for the IR camera as well as for DIC systems. A mock setup outside the wind tunnel was used to optimize the camera setup and verify that the speckled tape provided sufficient correlation. DIC was used to track the position of seven locations as the AoA of the subscale model changed from −10 degrees to +10 degrees in 1-degree increments. The model was rotated at a fixed height about the center of the fuselage from −7 degrees to +10 degrees. The height of the model had to be lowered to achieve AoA slower than −7degrees due to geometric constraints of the cart supporting the model and the wind tunnel. The source of light was stationary relative to the model, so the exposure time had to be adjusted for different wing regions and AoA values. The three-dimensional (3D) visualization of the markings and the two-dimensional (2D) projection of these points onto the port wing at 0-degree AoA is shown in Figure 2.

Matlock Mennu↗
NASA NTRSDate not supplied

Comparison of Wind-Tunnel and Flight Unsteady Pressure Stochastic Characteristics for the Space Launch System Artemis I Flight

Over the course of more than ten years, numerous wind-tunnel tests have been conducted to acquire data for characterizing the unsteady pressure environments expected to act on the Space Launch System Block 1 crew launch vehicle during ascent. These wind-tunnel tests of highly-instrumented rigid models are the current standard for the estimation of unsteady environments. Following the successful launch of the Artemis I mission, the extensive flight data acquired can be analyzed to evaluate the accuracy of unsteady pressure environments predicted in subscale wind-tunnel testing in comparison to the flight test data. In this paper, analyses focusing on data from several Space Launch System wind-tunnel tests and the Artemis I flight test are presented, including assessments of test-to-test, tunnel-to-tunnel, and tunnel-to-flight stochastic characteristics and preflight modeling validity based on wind-tunnel testing. In general, the fluctuating pressure environments measured during the several preflight subscale wind-tunnel tests compare favorably and provide relatively accurate estimates of the environments measured during flight. Discrepancies in fluctuating magnitudes, spatial extent of regions of unsteadiness, and narrowband frequency peaks are noted in the multibody region aft of the solid rocket booster forward attachment to the core stage.

wind-tunnel↗
NASA NTRSDate not supplied

Comparison of Wind-Tunnel and Flight Unsteady Pressure Stochastic Characteristics for the Space Launch System Artemis I Flight

Over the course of more than ten years, numerous wind-tunnel tests have been conducted to acquire data for characterizing the unsteady pressure environments expected to act on the Space Launch System Block 1 crew launch vehicle during ascent. These wind-tunnel tests of highly-instrumented rigid models are the current standard for the estimation of unsteady environments. Following the successful launch of the Artemis I mission, the extensive flight data acquired can be analyzed to evaluate the accuracy of unsteady pressure environments predicted in subscale wind-tunnel testing in comparison to the flight test data. In this paper, analyses focusing on data from several Space Launch System wind-tunnel tests and the Artemis I flight test are presented, including assessments of test-to-test, tunnel-to-tunnel, and tunnel-to-flight stochastic characteristics and preflight modeling validity based on wind-tunnel testing. In general, the fluctuating pressure environments measured during the several preflight subscale wind-tunnel tests compare favorably and provide relatively accurate estimates of the environments measured during flight. Discrepancies in fluctuating magnitudes, spatial extent of regions of unsteadiness, and narrowband frequency peaks are noted in the multibody region aft of the solid rocket booster forward attachment to the core stage.

wind-tunnel↗
NASA NTRSDate not supplied

Using DIC for Long Slender Structures

High-strain composite deployable structures have been developed for systems such as solar arrays, camera masts or solar sailing propulsion elements. Composite booms in such applications are often flattened and then rolled into a small footprint for low-packaged volume and are then deployed in space. There is a need to obtain deformation for long, slender composite booms on earth through gravity offloading by suspending them vertically and applying distal end (tip) loads. Three-dimensional digital image correlation (3D-DIC), along with other measurement techniques, were used to obtain strain and displacement along the length of a 7.5 m subscale composite Triangular, Rollable, and Collapsible (TRAC) boom in preparation for full scale testing of a 30 m boom. However, incorporating 3D-DIC as a primary measurement tool on long, slender, high-aspect-ratio boom structures presents significant challenges. Challenges include small correlated area due to high aspect ratio, limited standoff distance due to size of test area, coordinate system alignment of multiple camera systems along the length of the boom, nodal mesh extraction for adequate test/analysis correlation, as well as measurement comparison between DIC and other instrumentation used such as fiber optic strain sensing (FOSS) and laser displacement tracking. The contents of the proposed paper will focus on techniques and methods for overcoming the previously mentioned challenges associated with applying 3D-DIC to long, slender boom structures. Results from subscale test along with lessons learned will be discussed.

Deployable Boom↗
NASA NTRS2025

Details of Adhering and Testing Artificial Ice Shapes to the High Lift Common Research Model in the National Transonic Facility

There is currently interest in conducting flight Reynolds number aerodynamic performance testing for iced airplane configurations. There has only been limited testing in the past, none of which has resulted in publicly available data. Consequently, there is virtually no documented knowledge for conducting icing related testing at flight Reynolds number where testing in cryogenic conditions is required. The National Transonic Facility (NTF) is a cryogenic wind tunnel at NASA Langley Research Center that is capable of achieving flight Reynolds numbers on subscale models. A large number of aerodynamic tests have been performed in this facility for uniced subscale model configurations. Through the collaborations associated with the High Lift Common Research Model, a test campaign was conducted to fill the existing research gaps with publicly available data. This resulted in a requirement that NASA develop a suitable level of competency for performing icing related tests in cryogenic environments. This document provides information about the challenges faced during the test campaign, how the issues were mitigated, and preserves the institutional knowledge gained by providing recommendations that will be used to reduce risk for future testing.

Iced Aerodynamics↗
NASA NTRS2020

Physical Simulation Of Rocket Exhaust Aerodynamics Using Heated Ethane: Prototypical Experiments

An inaugural experimental investigation into the use of heated ethane as a motive fluid for subscale simulation of rocket exhaust plume aerodynamics has been conducted. A small, self-contained, hydrocarbon aerodynamics test stand was designed and fabricated for this purpose. Testing was performed on an aerodynamic system comprised of a 77:1 upper stage nozzle contour coupled with a passive second-throat supersonic diffuser, specifically selected for its known LOX/GH2 hot-fire performance and complex shock structure. Effects of ethane purity and stagnation temperature on the accuracy of flow field replication have been examined. All major flow features present in hot-fire tests were reproduced in heated ethane with start and unstart pressure ratio errors of approximately +4% and -5%, respectively. Steady-state test cell pressure ratio errors of ±0.5% were shown to be readily achievable when the stagnation temperature was well-controlled. Ambient-temperature nitrogen testing was also conducted for the purpose of direct comparison of the ethane method to conventional cold-flow techniques. However, its higher isentropic exponent prevented the diffuser from achieving start.

rocket↗
DOE OSTI2025

A novel ignition model for low velocity impact of heterogeneous explosives based on interacting hot spots

While numerous studies have focused on the ignition of explosives occurring in high velocity impact and the associated shock-to-detonation transition, there has been growing interest in developing computational models focused on low-velocity impact regimes. A predictive low-velocity impact ignition model will be important for analyzing high explosive safety and potential accident scenarios. This work introduces a novel ignition model based on the concept of thermally interacting hot spots to simulate low velocity impacted heterogeneous explosives where observed ignition times are on the order of milliseconds. The model asserts that relevant hot spots are micron-sized, the typical separation between neighboring hot spots is on the order of a hundred microns, and that neighbors interact thermally through heat conduction across the interstitial region between them. To achieve tractable numerical solutions, hot spots are assumed to form a periodic array as opposed to the highly irregular positioning in an actual explosive. This idealization allows a single two hotspot system to characterize the ignition process. Consequently, the model is referred to as the two hot spot Frank-Kamenetskii ignition model. In the present study, hot spots are modeled as constant heat sources terms, but this can be extended to include grain-scale phenomena like frictional heating of micron-sized growing cracks that are confined under high pressure. Because the micron-sized features are below the scale that can be efficiently resolved at a systems level, an efficient subscale scheme based on the Method of Weighted Residuals (MWR) is used to efficiently solve the equations. In conclusion, we carry out numerical examples and analytic predictions illustrating the accuracy and the functioning of the model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Simulation and measurement of the dynamic strain response in a prototypical spallation target

The Second Target Station (STS) at the Spallation Neutron Source (SNS) will address emerging scientific challenges by providing a source of intense cold neutrons to instruments optimized for this source. The STS target will use rotating tungsten blocks and will receive 1.3 GeV proton beam pulses from the SNS accelerator at a repetition rate of 15 Hz. The facility life is planned for 40 years, and each target assembly life is expected to be approximately 10 years. An accurate strain prediction is then critical for fatigue life assessment of STS target blocks because they will be subject to approximately 10 8 beam pulses per lifetime. As an R&D activity, the Los Alamos Neutron Science Center (LANSCE) Weapons Neutron Research (WNR) Target 2 (Blue Room) facility was used to test the strain response of prototypical target blocks to the thermal shock of a proton pulse. The blue room was well suited for a pulsed proton beam impact test of subscale STS target blocks; the 800 MeV proton energy is approximately 60 % of the 1.3 GeV proton energy expected from the SNS accelerator to the STS. The LANSCE Proton Storage Ring (PSR) and SNS are both short-pulse proton beam sources with nominal pulse widths of 250 ns and 661 ns, respectively, so the energy deposition in the target occurs in <1 μs pulse duration. Strain measurements on the outer surface of three target blocks (bare tungsten, tantalum-clad tungsten, niobium-clad tungsten) were recorded for comparison against neutronics and structural simulations. In conclusion, this experiment and the supporting simulations satisfied the following primary research goals for the STS target.

Dynamic strain response↗
DOE OSTI2024

Outer shell symmetry for double shell capsules with aluminum ablators

Double shell targets are a promising potential avenue to obtain robust neutron yield at current laser facilities. Similar to single shell designs, double shells require the symmetric implosion of an ablator in order to uniformly compress and heat a fuel volume, with the goal of achieving thermonuclear burn. Significant differences between double and single shells include the usage of an aluminum ablator as well as a reverse ramp laser pulse. In addition, double shells require a different convergence than single shells for fuel ignition. Numerical implosion studies at various energies with comparisons to experimental outcomes are required to gain confidence that simulations can capture the ablator shape from subscale to full scale. The current work builds on previous implosion experiments conducted at 1-MJ laser energy to confirm achieved ablator symmetry at 1.25 and 1.5 MJ. Average ablator P2 and P4 shapes measured in these experiments are within 5% of the simulated shape, which merits the platforms for further experimental studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Temperature-based reactive flow model for triaminotrinitrobenzene (TATB) plastic bonded explosives

A new reactive flow model is presented for triaminotrinitrobenzene (TATB)-based plastic bonded explosives, applicable to shock initiation and steady detonation problems of differing initial temperature. Temperature disequilibrium is assumed between unreacted explosive, material in the vicinity of compressed defects (called hot spots), and reaction products. The model incorporates temperature-dependent decomposition reaction rates. Particularly, Arrhenius model parameters were derived from quantum-based molecular dynamics simulations of TATB decomposition. Further, a model of detonation carbon aggregation is incorporated, describing the slow release of energy inherent to detonation in TATB-based materials. Model parameters were calibrated against gas gun shock initiation experiments and steady detonation rate stick tests. The predictive ability of the model in the shock initiation regime is tested against recent thin pulse experiments. The model is found to perform equally well in predicting the size-effect curve of ambient, cold, and hot rate sticks. The present work demonstrates the viability of incorporating results from subscale simulations into a continuum-scale reactive flow model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Progress toward hydro-equivalent ignition in OMEGA direct-drive DT-layered implosions

Considerable progress has been made in deuterium-tritium-layered implosion experiments on the OMEGA Laser System, bringing the prospects for thermonuclear ignition in direct-drive configurations with megajoule-class lasers closer to reality. Doing so has required navigating the balance between improved 1D performance and multidimensional stability. Using statistical modeling based on over 350 cryogenic implosions to identify various degradation mechanisms, and combined with multidimensional simulations and experimental techniques such as target offsets to combat residual flows, core conditions have repeatably been achieved that extrapolate to the burning-plasma state when scaled to 2.15 MJ of symmetric laser illumination. Using high implosion velocities (⁠> 450 km/s) and moderately high adiabats (⁠~5⁠), these experiments produced record-high scaled Lawson parameters in direct drive equal to 89 ± 2% of that required for ignition with expected yields of up to 1.5 ± 0.2 MJ. To improve these results still further, focused physics studies are performed to improve physics understanding and identify routes to even greater performance. Recent studies include investigations into the impact of mounting features, laser imprint, reduced fuel temperatures, and greater on-target intensities through subscale experiments. This manuscript gives a summary of the cryogenic direct-drive program on the OMEGA laser, including routes taken to achieve the current best performance, the status of recent focused physics investigations, and future designs—such as target solutions to laser imprint and reducing vapor density to increase convergence—that are expected lead to the demonstration of hydro-equivalent ignition on OMEGA.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Measurements of attenuation and scattering properties of water-based liquid scintillator

Water-based liquid scintillator (WbLS) is a hybrid detector medium which has been proposed as a fill material for future large-volume rare event searches, including ν − detectors. This family of scintillating suspensions promises waterlike attenuation and scattering behavior, while offering scintillation light yield for sub-Cherenkov-threshold events. These features may allow for improved vertex and energy resolution, and concomitant improvements in background rejection and particle identification. While subscale measurements of light yield, timing and pulse-shape have been performed in several WbLS formulations, detailed measurements of the attenuation and scattering properties of WbLS remain a critical, unresolved step along the pathway to deployment. In pursuit of a better understanding of these parameters, a “long-arm” attenuation and scattering instrument has been developed at Lawrence Livermore National Laboratory, dubbed LASE (Livermore Attenuation and Scattering Experiment). Optical property measurements have been performed using LASE in DI water, Gd-water, WbLS and Gd-WbLS. Measurements of the optical properties of WbLS (1% LAB-PPO scintillator) provided by Brookhaven National Laboratory demonstrate an attenuation minimum of 4.87 × 10 − 4 ± 1.42 × 10 − 4 cm − 1 at 450 nm, while Gd-loaded WbLS (1% LAB-PPO scintillator, 0.1% Gd) demonstrated a minimum attenuation coefficient of 4.77 × 10 − 4 ± 1.27 × 10 − 4 cm − 1 at the same wavelength. Measurements of scattering in WbLS show a scattering coefficient of 3.39 × 10 − 4 ± 1.98 × 10 − 5 cm − 1 at the 450 nm attenuation minimum, while Gd-WbLS has a scattering coefficient of 2.8 × 10 − 4 ± 1.63 × 10 − 5 cm − 1 at that wavelength. These scattering and attenuation coefficients are significantly larger than measured for DI water at similar wavelengths ( 8.8 × 10 − 5 cm − 1 ± 3.8 × 10 − 5 attenuation at 430 nm, 2.2 × 10 − 5 ± 1.28 × 10 − 6 cm − 1 scattering). Though the WbLS attenuation and scattering coefficients measured are lower than the corresponding values published for ultrapure oils and LAB-PPO liquid scintillator, the material tested attenuates significantly more than water across the blue and green portions of the visible spectrum. This attenuation is markedly stronger at wavelengths under 430 nm. Published by the American Physical Society 2025

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

On the Development of Compact HTS Coil Modules for Large Bore High Field Superconducting Magnets

Lower cost, high current density superconducting coil modules producing higher magnetic fields and cooled affordably are crucial for obtaining cost-effective, compact commercial fusion reactors. Accessibility to low cost, higher field magnets (>30 T) is also critical for the discovery of new quantum phenomena in materials, cosmic frontier and other topics in basic science research. The Princeton Plasma Physics Laboratory (PPPL) is working with Princeton University to develop unique large bore, compact superconducting magnets to support science experiments including the development of new instrumentation for condensed matter physics and Axion dark matter search in the cosmic frontier. Core elements of these experiments are unique for access to lower cost, simple fabrication of compact superconducting magnets that can be cooled affordably, while integrated with dedicated science instruments. Conductor qualification and coil design concepts are discussed in support of needs for these experiments. PPPL has the unique expertise and experimental facilities to design, construct and test subscale coil modules for these projects. Compact high field coil modules were fabricated and tested to validate coil design concepts and coil performance. Finally, the design and model coil integration challenges are discussed to identify performance risks and demonstrate feasibility for deploying full scale large bore compact superconducting magnets for cost effective operations of multiple laboratory experiments.

axion dark matter↗
DOE OSTI2024

Techno-Economic Analysis of Green Hydrogen Energy Storage in a Cryogenic Flux Capacitor

Abstract The Cryogenic Flux Capacitor (CFC) is a cold, dense energy storage core that is being studied in the cryo-compressed, about 300 bar and 80K, region of gaseous hydrogen (GH2) storage and liquid hydrogen (LH2) region near the normal boiling point. Hydrogen storage is improved by physically bonding the molecules within the nanoscale pores of the aerogel composite blanket material. The process of bonding or debonding is governed by principles of physical adsorption (physisorption) and thermodynamics. The large surface area afforded by the nanoporous aerogel (∼1,000 m2/g) allows its storage performance to easily exceed capacities of high-pressure GH2 storage for an equivalent volume. With the integrated aerogel, subscale tests have shown that storage is increased by about 36% over a simple tank filled with GH2 at the same operating temperature and pressure. For LH2 conditions, the CFC is shown to operate at improved densities, but testing is ongoing. For the techno-economic analysis (TEA), the source of hydrogen is compared between onsite steam methane reforming (SMR) and onsite solar photovoltaic (PV) panels providing power to electrolyzers to produce green GH2. The TEA compares pure hydrogen produced at a small scale for a 25 MW power system and at a large scale in a 500 MW power system. The system allowed for hydrogen imports and exports at a set price with a tank sized for 10 hours of power production. The two power producing technologies are a combined cycle gas turbine (CCGT) and hydrogen fuel cells. The SMR system uses natural gas as an input and includes a carbon capture and storage (CCS) system. The levelized cost of electricity (LCOE), levelized cost of hydrogen (LCOH), and levelized cost of storage (LCOS) are developed based on the capital cost and operating cost of the systems. The results are shown for current costs using a 2021 benchmark and DOE projections for cost improvements by 2030. The TEA showed that onsite hydrogen generation from SMR has an LCOH of about 1.4 to 2 USD per kg over the life of the plant and the PV hydrogen production LCOH is about 5.2 to 5.5 USD per kg. The LCOS of conventional GH2 systems is estimated to be $210/MWh and cost of storage for LH2 systems is $205/MWh for fuel cell systems and $249/MWh for CCGT systems. CFC improved the LCOS of all these systems to $198/MWh, $191/MWh and $233/MWh respectively. The LCOE also improved with conventional systems between $171/MWh and $228/MWh improved by CFC to between $167/MWh and $212/MWh. Using projections for improvement in costs following DOE’s goals by 2030, green hydrogen improved to as low as $78/MWh LCOS and LCOE for conventional cases. CFC improved over conventional storage with the lowest LCOS being $62/MWh and the lowest LCOE being $73/MWh. These results correspond to an LCOH of $2/kg. Finally, the TEA shows how LCOE is improved for hydrogen conditioning and storage over conventional systems and caverns in the 10 to 50 hour range.

08 HYDROGEN↗
DOE OSTI2025

Impact of increased smoothing by spectral dispersion bandwidth on stimulated Brillouin scattering in laser driven Hohlraums

Experiments were conducted at the National Ignition Facility (NIF) to investigate the impact of increased smoothing by spectral dispersion (SSD) bandwidth on the production of stimulated Brillouin scattering (SBS) within an indirect-drive inertial confinement fusion (ICF) Hohlraum. This was done in a subscale gold Hohlraum driven by 192 laser beams depositing 1.1 MJ of energy. The laser bandwidth was increased from 45 to 118 GHz (before frequency tripling) on the 30° and 50° cones, where backscatter could be measured using the Full Aperture Backscatter Station (FABS). It was expected that this 2.6-fold increase in bandwidth would suppress SBS generated within the Hohlraum plasma and lower the backscattered SBS energy on the 50° cones by over a factor of four. Experimental results, however, show that this SSD change only reduced the 50° cone SBS during the main capsule drive by -18±31% and -4.5±7.8% over the entire pulse. This is small compared to expected shot-to-shot SBS reproducibility (∼30%), such that the result can be considered within normal performance fluctuations. New 3D parallel paraxial code (pF3D) simulations, accounting for beam refractive intensification reproduce this result, suggesting that closer to 300 GHz of bandwidth would have been required to mitigate SBS to the expected level. Delivering such a high bandwidth is not feasible at NIF when operating at high peak power and would potentially prevent NIF’s ability to use cross-beam energy transfer (CBET) for implosion symmetry tuning.

Physics↗
DOE OSTI2024

Outer shell symmetry for double shell capsules with aluminum ablators

Double shell targets are a promising potential avenue to obtain robust neutron yield at current laser facilities. Similar to single shell designs, double shells require the symmetric implosion of an ablator in order to uniformly compress and heat a fuel volume, with the goal of achieving thermonuclear burn. Significant differences between double and single shells include the usage of an aluminum ablator as well as a reverse ramp laser pulse. In addition, double shells require a different convergence than single shells for fuel ignition. Numerical implosion studies at various energies with comparisons to experimental outcomes are required to gain confidence that simulations can capture the ablator shape from subscale to full scale. The current work builds on previous implosion experiments conducted at 1-MJ laser energy to con firm achieved ablator symmetry at 1.25 and 1.5 MJ. Average ablator P2 and P4 shapes measured in these experiments are within 5% of the simulated shape, which merits the platforms for further experimental studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Beyond Magic Barrels: Digital manufacturing for crystallization, process development and optimization of explosive materials: Part II Resveratrol Exemplar

This SAND report summarizes work supported by an Engineering Sciences Research Foundation (ESRF) Lab Directed Research and Development (LDRD) project entitled “Beyond Magic Barrels: Digital manufacturing for crystallization, process development and optimization of explosive materials.” This SAND report is written in two parts with Part 1 discusses recrystallization of our explosive exemplar and Part 2 summarizing our work with recrystallization of resveratrol. We have studied resveratrol recrystallization with a multiscale approach combining experiments, modeling and simulation. At the single crystal scale, microscopy experiments illuminate crystal time-dependent growth rates using advanced image analysis. Bench scale experiments were carried out to look at growth of multiple particles in a small reactor creating thousands of particles and analyzing the results with microscopy and μCT. For the modeling we combine kinetic Monte Carlo (kMC) models with subscale information from density functional theory (DFT) or molecular dynamics. This work is discussed in Part 1 and can also be found in a paper from the project discussing a coarse-grained kMC model specifically developed for resveratrol. For well-mixed systems, we have population balance equations (PBE) linked with species mass conservation forming a set of ordinary differential equations that can be solved quickly. For more complicated geometries, such as the vat crystallization used throughout the complex, a coupled computational fluid dynamic (CFD)/PBE method was developed to account for gradients in temperature and concentration and differences in crystallization rates throughout the domain. These simulations are more complex and require high performance computing. We present results for two cases: 5% seed fast cool with parameters fit to the well-mixed case and 5% seed slow cool using the same parameters. We show reasonable agreement with experiments though are particles are significantly larger than the experiments.

36 MATERIALS SCIENCE↗